1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid

C20H31NO2 — CID 122040846

IUPAC1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid
SMILESCC(Cc1ccc(C(C)(C)C)cc1)CN1CCCC(C(=O)O)C1
InChIInChI=1S/C20H31NO2/c1-15(13-21-11-5-6-17(14-21)19(22)23)12-16-7-9-18(10-8-16)20(2,3)4/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,22,23)
InChIKeyVMVDDASUHCUQLD-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.96
Rot. Bonds5

About 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid

1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid (PubChem CID 122040846) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid
PubChem CID122040846
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid
SMILESCC(Cc1ccc(C(C)(C)C)cc1)CN1CCCC(C(=O)O)C1
InChIInChI=1S/C20H31NO2/c1-15(13-21-11-5-6-17(14-21)19(22)23)12-16-7-9-18(10-8-16)20(2,3)4/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,22,23)
InChIKeyVMVDDASUHCUQLD-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
2-methyl-2-[4-(2-methyl-3-piperidin-1-ylpropyl)phenyl]propan-1-ol
CID 139596448
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-methylpiperazine
CID 13251981
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane
CID 3053269
(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
CID 28869402
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-(2-benzyl-3-phenylpropyl)pyrrolidine-3-carboxylic acid
CID 122036313
(4-tert-butylphenyl)-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 45234791
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid (CID 122040846) is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid is CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid?
The InChIKey is VMVDDASUHCUQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-15(13-21-11-5-6-17(14-21)19(22)23)12-16-7-9-18(10-8-16)20(2,3)4/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,22,23).
What are the key properties of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid?
1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid has a molecular weight of 317.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122040846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).